ethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate

C21H27NO4 — CID 3007741

IUPACethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCC(=O)c2cc(C)n(C)c2C)cc1
InChIInChI=1S/C21H27NO4/c1-5-25-21(24)17-9-11-18(12-10-17)26-13-7-6-8-20(23)19-14-15(2)22(4)16(19)3/h9-12,14H,5-8,13H2,1-4H3
InChIKeyGEZNKEWZSPTFAE-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.25
Rot. Bonds9

About ethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate

ethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate (PubChem CID 3007741) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate
PubChem CID3007741
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nameethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCC(=O)c2cc(C)n(C)c2C)cc1
InChIInChI=1S/C21H27NO4/c1-5-25-21(24)17-9-11-18(12-10-17)26-13-7-6-8-20(23)19-14-15(2)22(4)16(19)3/h9-12,14H,5-8,13H2,1-4H3
InChIKeyGEZNKEWZSPTFAE-UHFFFAOYSA-N
XLogP4.25
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate?
The IUPAC name of ethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate (CID 3007741) is ethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate.
What is the SMILES notation for ethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate?
The canonical SMILES for ethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate is CCOC(=O)c1ccc(OCCCCC(=O)c2cc(C)n(C)c2C)cc1.
What is the InChIKey of ethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate?
The InChIKey is GEZNKEWZSPTFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-5-25-21(24)17-9-11-18(12-10-17)26-13-7-6-8-20(23)19-14-15(2)22(4)16(19)3/h9-12,14H,5-8,13H2,1-4H3.
What are the key properties of ethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate?
ethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate has a molecular weight of 357.45 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate is sourced from PubChem (CID 3007741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).